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Overhaul RMG-RMS Python-Julia dependencies - #256

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hwpang wants to merge 62 commits into
ReactionMechanismGenerator:mainfrom
hwpang:fix_installation
Open

hwpang wants to merge 62 commits into
ReactionMechanismGenerator:mainfrom
hwpang:fix_installation

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@hwpang

@hwpang hwpang commented Mar 21, 2024

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@hwpang
hwpang force-pushed the fix_installation branch 2 times, most recently from bb14830 to 1997ef9 Compare March 21, 2024 21:51
@hwpang

hwpang commented Mar 22, 2024

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@mjohnson541 pointed out that this will likely break RMG's CI. Could you point out where in RMG CI do we need to change to avoid breaking it? cc @JacksonBurns

@hwpang

hwpang commented Mar 22, 2024

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@mjohnson541 Recording our offline discussion here: We should replace pyjulia with JuliaCall in RMG (see here: https://juliapy.github.io/PythonCall.jl/stable/pycall/). It should make the installation process easier. cc @JacksonBurns

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codecov Bot commented Mar 22, 2024

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Codecov Report

Attention: Patch coverage is 51.59574% with 91 lines in your changes missing coverage. Please review.

Project coverage is 48.42%. Comparing base (1f37bfd) to head (6ce8bfa).

Current head 6ce8bfa differs from pull request most recent head 827a1a4

Please upload reports for the commit 827a1a4 to get more accurate results.

Files Patch % Lines
src/PhaseState.jl 61.76% 52 Missing ⚠️
src/ReactionMechanismSimulator.jl 0.00% 27 Missing ⚠️
src/Reactor.jl 44.44% 10 Missing ⚠️
src/Plotting.jl 0.00% 1 Missing ⚠️
src/fluxdiagrams.jl 0.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #256      +/-   ##
==========================================
- Coverage   48.71%   48.42%   -0.30%     
==========================================
  Files          31       31              
  Lines        8313     8351      +38     
==========================================
- Hits         4050     4044       -6     
- Misses       4263     4307      +44     

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

@hwpang
hwpang requested a review from mjohnson541 March 22, 2024 15:40
@JacksonBurns

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@hwpang you can open a pull request against RMG-Py and change this line of the CI file (https://github.com/ReactionMechanismGenerator/RMG-Py/blob/eed950a389738e70894c25e1d8388bb20ef75947/.github/workflows/CI.yml#L155) to install this branch of RMS from your repository. We can then just see the failures live.

@hwpang

hwpang commented Mar 22, 2024

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RMS-RMG twin PR: ReactionMechanismGenerator/RMG-Py#2640

@mjohnson541

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I've done some verification on the juliacall end:

  1. The primary trick I used to make pyrms from pyjulia works with juliacall
  2. I think we can get around the need for diffeqpy, at least I think I circumvented our original reason for needing it...which should be nice because pyrms will no longer need the full DifferentialEquations.jl installed.

I think in terms of merge order this would look like: merge the RMS PR, merge a pyrms PR, build new binaries for pyrms, and then merge RMG PR.

@hwpang

hwpang commented Mar 29, 2024

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@mjohnson541 Can you make the pyrms PR since you've looked into this? Thanks

@mjohnson541

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@mjohnson541 Can you make the pyrms PR since you've looked into this? Thanks

Yes, I'm waiting until this PR is building properly, right now I wouldn't be able to test the pyrms PR properly.

@hwpang hwpang changed the title Attempting to fix installation by switching to PythonCall, CondaPkg, and PythonPlot Overhaul RMG-RMS Python-Julia dependencies Apr 2, 2024

@mjohnson541 mjohnson541 left a comment

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Thanks! This looks great! Just a few questions.

Comment thread .github/workflows/CI.yml Outdated
Comment thread src/ReactionMechanismSimulator.jl
Comment thread src/PhaseState.jl
@hwpang
hwpang force-pushed the fix_installation branch from 6ce8bfa to b96b603 Compare April 25, 2024 20:11
@hwpang

hwpang commented Apr 25, 2024

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@mjohnson541 I addressed your comment and had a question. I will write pretty commit messages after we agree on the changes

@hwpang

hwpang commented May 14, 2024

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Removing the duplicate export would cause the test to fail. I undo the change.

@hwpang

hwpang commented May 14, 2024

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@mjohnson541 This is ready for another review / approve. Need to clean up the commits after approval and coordinate to merge at the same time with ReactionMechanismGenerator/RMG-Py#2640.

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LGTM!

@hwpang
hwpang force-pushed the fix_installation branch from b96b603 to 6b8f26d Compare June 23, 2024 22:04
The paper is published. It's open access so I figured no need to keep the preprint link.
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5 participants